(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate

C14H17N5O2S — CID 8913571

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)OCc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C14H17N5O2S/c1-8-3-5-10(6-4-8)22-9(2)12(20)21-7-11-17-13(15)19-14(16)18-11/h3-6,9H,7H2,1-2H3,(H4,15,16,17,18,19)/t9-/m0/s1
InChIKeyPIIGQDYGPRGAEX-VIFPVBQESA-N
MW319.39 g/mol
LogP1.57
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8913571) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8913571
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)OCc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C14H17N5O2S/c1-8-3-5-10(6-4-8)22-9(2)12(20)21-7-11-17-13(15)19-14(16)18-11/h3-6,9H,7H2,1-2H3,(H4,15,16,17,18,19)/t9-/m0/s1
InChIKeyPIIGQDYGPRGAEX-VIFPVBQESA-N
XLogP1.57
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 9412911
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate
CID 45351361
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
CID 2976528
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
ethyl (4S)-4-methyl-6-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9453872
(2R)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 125163629
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 118765034
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 8913571) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@@H](C)C(=O)OCc2nc(N)nc(N)n2)cc1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is PIIGQDYGPRGAEX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-8-3-5-10(6-4-8)22-9(2)12(20)21-7-11-17-13(15)19-14(16)18-11/h3-6,9H,7H2,1-2H3,(H4,15,16,17,18,19)/t9-/m0/s1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 319.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8913571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).